scholarly journals Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations

2016 ◽  
Vol 129 (1a) ◽  
pp. A-56-A-58 ◽  
Author(s):  
T. Woźniak ◽  
P. Scharoch ◽  
M.J. Winiarski
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Parameters ◽  
Transition Metal Dichalcogenides ◽  
Metal Dichalcogenides

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

scholarly journals On the lubricity of transition metal dichalcogenides: an ab initio study

Nanoscale ◽  
2017 ◽  
Vol 9 (17) ◽  
pp. 5597-5607 ◽  
Author(s):  
Benjamin J. Irving ◽  
Paolo Nicolini ◽  
Tomas Polcar
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Transition Metal Dichalcogenides ◽  
Ab Initio Study ◽  
Metal Dichalcogenides
Sign in / Sign up

Export Citation Format

Share Document